2-(4-((2-(difluoromethoxy)benzyl)(2-(methylamino)-2-oxoethyl)carbamoyl)-1H-imidazole-2-carbonyl)isoindoline-5-carboxamide

ID: ALA4752978

Chembl Id: CHEMBL4752978

PubChem CID: 162652696

Max Phase: Preclinical

Molecular Formula: C25H24F2N6O5

Molecular Weight: 526.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2Cc3ccc(C(N)=O)cc3C2)n1

Standard InChI:  InChI=1S/C25H24F2N6O5/c1-29-20(34)13-33(11-16-4-2-3-5-19(16)38-25(26)27)23(36)18-9-30-22(31-18)24(37)32-10-15-7-6-14(21(28)35)8-17(15)12-32/h2-9,25H,10-13H2,1H3,(H2,28,35)(H,29,34)(H,30,31)

Standard InChI Key:  JTCXCSWNNQIPRO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4752978

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 526.50

Molecular Weight (Monoisotopic): 526.1776

AlogP: 1.65

#Rotatable Bonds: 9

Polar Surface Area: 150.72

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.97

CX Basic pKa: 0.03

CX LogP: 0.93

CX LogD: 0.93

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.39

Np Likeness Score: -1.65

References

1. Veerman JJN,Bruseker YB,Damen E,Heijne EH,van Bruggen W,Hekking KFW,Winkel R,Hupp CD,Keefe AD,Liu J,Thomson HA,Zhang Y,Cuozzo JW,McRiner AJ,Mulvihill MJ,van Rijnsbergen P,Zech B,Renzetti LM,Babiss L,Müller G.  (2021)  Discovery of 2,4-1H-Imidazole Carboxamides as Potent and Selective TAK1 Inhibitors.,  12  (4.0): [PMID:33859795] [10.1021/acsmedchemlett.0c00547]

Source

Source(1):

• Scientific Literature